Materials Data on Ta2Re2SnSe8 by Materials Project

Abstract

TaSe2TaSnSe2(ReSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two ReSe2 sheets oriented in the (0, 0, 1) direction; one TaSe2 sheet oriented in the (0, 0, 1) direction; and one TaSnSe2 sheet oriented in the (0, 0, 1) direction. In each ReSe2 sheet, Re3+ is bonded to six Se2- atoms to form distorted edge-sharing ReSe6 pentagonal pyramids. There are three shorter (2.52 Å) and three longer (2.58 Å) Re–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three equivalent Re3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Re3+ atoms. In the TaSe2 sheet, Ta4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.60 Å) and three longer (2.61 Å) Ta–Se bond lengths. Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the TaSnSe2 sheet, Ta4+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are three shorter (2.60 Å) and three longer (2.61 Å) Ta–Se bond lengths. Sn2+ is bonded in a 6-coordinate geometry to three equivalent Se2- atoms. All Sn–Se bond lengths are 3.29 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Ta4+ and three equivalent Sn2+ atoms.